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La6SnTe5

Alexandria ALEX

Alex-ID: agm034656293 · Space group: C2/m (#12)

Basic Information

Formula
La6SnTe5
Alex-ID
agm034656293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.85
ų
Cell a
10.2817
Å
Cell b
10.2817
Å
Cell c
9.1843
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SnTe5
La
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.4852
eV/atom
Corrected total energy
-67.0978
eV
Raw total energy
-67.0978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
7.5534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La4SnTe3 LaTe

Computed at

2024-10-26 04:51:00.233697

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034656293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034656293
data_agm034656293
_cell_length_a     10.28172
_cell_length_b     10.28172
_cell_length_c     9.18434
_cell_angle_alpha  77.16474
_cell_angle_beta   77.16474
_cell_angle_gamma  25.89485
_cell_volume       412.85453
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.33689 0.33689 0.08143 1.00000
  La2 La 0.66545 0.66545 0.41689 1.00000
  La3 La 0.66311 0.66311 0.91857 1.00000
  La4 La 0.99990 0.99990 0.75664 1.00000
  La5 La 0.00010 0.00010 0.24336 1.00000
  La6 La 0.33455 0.33455 0.58311 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.83247 0.83247 0.33446 1.00000
  Te2 Te 0.16753 0.16753 0.66554 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.83200 0.83200 0.83341 1.00000
  Te5 Te 0.16800 0.16800 0.16659 1.00000
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